3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
-0.2444 1.7701 1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 0.5626 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -2.9618 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 -1.4285 -0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 3.6451 0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 1.1620 0.4950 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0125 -0.5694 0.8680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 -3.4436 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -3.8251 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 -4.8699 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 -2.5999 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 -1.0117 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 -1.9568 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 0.1677 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7999 1.2301 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 -1.7983 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 -0.6185 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 0.3483 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 2.4542 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 0.6882 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8362 -0.4001 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 0.6527 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 -1.1279 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 2.2681 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2790 -0.2310 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 1.8048 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6161 -2.3686 1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 3.3756 -2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 -0.6940 2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3751 4.6987 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4793 0.6893 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 4.6177 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -0.2300 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -3.2458 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 -3.5120 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 -3.8504 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -5.2616 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -5.6010 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 -3.8172 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 -2.5593 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 1.2574 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 2.7170 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 1.3046 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 -0.5906 2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 2.6056 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0795 2.2058 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4717 1.5242 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -3.2315 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 -2.5377 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -2.3308 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 3.2707 -3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -1.4155 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6002 5.6443 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 1.0820 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 5.4945 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 -0.5776 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 42 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 11 2 0 0 0 0
4 12 1 0 0 0 0
5 19 1 0 0 0 0
5 30 2 0 0 0 0
6 20 1 0 0 0 0
6 31 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
20 25 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
25 29 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
28 51 1 0 0 0 0
29 33 2 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol
4.2 InChl
InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)
4.3 InChlKey
CMSUJGUHYXQSOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CC(=C3C(=C2)NC(=N3)C4CC4)C(C5=CC=CC=N5)(C6=CC=CC=N6)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
